tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate

C22H32N4O6S2 — CID 170945200

About tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 170945200) has the molecular formula C22H32N4O6S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate
• PubChem CID: 170945200
• Molecular Formula: C22H32N4O6S2
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.18
• IUPAC Name: tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate
• SMILES: COc1ccc(-c2sc(NC(=O)C(C)C)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H32N4O6S2/c1-13(2)19(27)26-20-25-14(3)18(33-20)15-8-9-16(31-7)17(12-15)34(29,30)24-11-10-23-21(28)32-22(4,5)6/h8-9,12-13,24H,10-11H2,1-7H3,(H,23,28)(H,25,26,27)
• InChIKey: CLRBHDZZRLISEJ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate (CID 170945200) is tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate is COc1ccc(-c2sc(NC(=O)C(C)C)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate?

The InChIKey is CLRBHDZZRLISEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6S2/c1-13(2)19(27)26-20-25-14(3)18(33-20)15-8-9-16(31-7)17(12-15)34(29,30)24-11-10-23-21(28)32-22(4,5)6/h8-9,12-13,24H,10-11H2,1-7H3,(H,23,28)(H,25,26,27).

What are the key properties of tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate?

tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 512.65 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 170945200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).